ACCESSION: MSBNK-Eawag-EQ363808
RECORD_TITLE: Triphenyl phosphate (TPP); LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3638
CH$NAME: Triphenyl phosphate (TPP)
CH$NAME: Triphenyl phosphate
CH$NAME: Triphenoxyphosphine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O4P
CH$EXACT_MASS: 326.07080
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS
115-86-6
CH$LINK: CHEBI
35033
CH$LINK: KEGG
C14235
CH$LINK: PUBCHEM
CID:8289
CH$LINK: INCHIKEY
XZZNDPSIHUTMOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7988
CH$LINK: COMPTOX
DTXSID1021952
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.0775
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-8900000000-92a15915e19bc9699714
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.77
51.023 C4H3+ 1 51.0229 1.44
52.0182 C3H2N+ 1 52.0182 0.86
52.0308 C4H4+ 1 52.0308 1.7
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 1.38
55.0179 C3H3O+ 1 55.0178 0.34
56.9888 C2H2P+ 1 56.9889 -0.58
62.0152 C5H2+ 1 62.0151 0.94
63.0229 C5H3+ 1 63.0229 -0.26
64.0308 C5H4+ 1 64.0308 0.6
65.0022 C4HO+ 1 65.0022 0.75
65.0386 C5H5+ 1 65.0386 0.82
66.0101 C4H2O+ 1 66.01 1.42
66.0465 C5H6+ 1 66.0464 1.34
67.0542 C5H7+ 1 67.0542 0.35
68.9889 C3H2P+ 1 68.9889 0.97
74.0151 C6H2+ 1 74.0151 -0.16
75.0229 C6H3+ 1 75.0229 0.05
76.0308 C6H4+ 1 76.0308 0.37
77.0386 C6H5+ 1 77.0386 0.17
78.0464 C6H6+ 1 78.0464 0.62
81.0335 C5H5O+ 1 81.0335 0.48
86.0151 C7H2+ 1 86.0151 -0.13
87.023 C7H3+ 1 87.0229 0.61
88.0308 C7H4+ 1 88.0308 0.78
89.0386 C7H5+ 1 89.0386 0.71
90.0466 C7H6+ 1 90.0464 2.09
91.018 C6H3O+ 1 91.0178 1.42
91.0542 C7H7+ 1 91.0542 -0.07
92.0258 C6H4O+ 1 92.0257 1.13
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.93
98.0151 C8H2+ 1 98.0151 -0.32
98.9842 H4O4P+ 1 98.9842 0.49
99.0231 C8H3+ 1 99.0229 1.35
100.0308 C8H4+ 1 100.0308 0.48
101.0152 C4H6OP+ 1 101.0151 1.7
101.0387 C8H5+ 1 101.0386 1.02
102.0465 C8H6+ 1 102.0464 0.96
103.0544 C8H7+ 1 103.0542 1.59
105.0448 C6H5N2+ 1 105.0447 1.19
106.0418 C7H6O+ 1 106.0413 4.94
107.0046 C6H4P+ 1 107.0045 1.09
109.0651 C7H9O+ 1 109.0648 3.2
110.0152 C9H2+ 1 110.0151 0.8
113.0386 C9H5+ 1 113.0386 0.47
114.0465 C9H6+ 1 114.0464 0.86
115.0543 C9H7+ 1 115.0542 1.07
118.0413 C8H6O+ 1 118.0413 0.03
119.0492 C8H7O+ 1 119.0491 0.83
123.0227 C10H3+ 1 123.0229 -1.6
124.0309 C10H4+ 1 124.0308 1.52
125.0387 C10H5+ 1 125.0386 1.23
126.0465 C10H6+ 1 126.0464 1.18
127.0543 C10H7+ 1 127.0542 0.58
128.0623 C10H8+ 1 128.0621 2.02
129.0447 C8H5N2+ 1 129.0447 0.04
132.0572 C9H8O+ 1 132.057 1.69
133.0203 C8H6P+ 1 133.0202 1.03
139.0544 C11H7+ 1 139.0542 1.17
140.0622 C11H8+ 1 140.0621 0.84
141.0701 C11H9+ 1 141.0699 1.23
142.0414 C10H6O+ 1 142.0413 0.45
143.0494 C10H7O+ 1 143.0491 1.74
145.065 C10H9O+ 1 145.0648 1.37
149.0387 C12H5+ 1 149.0386 0.83
150.0466 C12H6+ 1 150.0464 1.32
151.0544 C12H7+ 1 151.0542 1.15
152.0622 C12H8+ 1 152.0621 1.11
153.0448 C10H5N2+ 1 153.0447 0.3
155.0496 C11H7O+ 1 155.0491 2.89
155.0605 C10H7N2+ 1 155.0604 0.81
157.0203 C10H6P+ 1 157.0202 0.87
167.0491 C12H7O+ 1 167.0491 -0.07
168.0571 C12H8O+ 1 168.057 0.8
169.065 C12H9O+ 1 169.0648 1.06
174.0463 C14H6+ 1 174.0464 -0.47
176.0622 C14H8+ 1 176.0621 0.73
179.0606 C12H7N2+ 1 179.0604 1.15
183.0808 C13H11O+ 1 183.0804 1.74
185.0601 C12H9O2+ 1 185.0597 2.18
187.0544 C15H7+ 1 187.0542 0.87
189.07 C15H9+ 1 189.0699 0.86
199.0542 C16H7+ 1 199.0542 -0.23
200.0623 C16H8+ 1 200.0621 1.24
201.0697 C16H9+ 1 201.0699 -0.63
202.078 C16H10+ 1 202.0777 1.38
205.0652 C15H9O+ 1 205.0648 2.24
213.0696 C17H9+ 1 213.0699 -1.16
219.08 C16H11O+ 1 219.0804 -1.88
224.0623 C18H8+ 1 224.0621 1.11
225.0702 C18H9+ 1 225.0699 1.26
226.0779 C18H10+ 1 226.0777 1.1
229.0654 C17H9O+ 1 229.0648 2.83
243.081 C18H11O+ 1 243.0804 2.3
257.0593 C18H9O2+ 1 257.0597 -1.58
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
50.0152 61836184 999
51.023 52702900 851
52.0182 129787.6 2
52.0308 344373.7 5
53.0022 1391078.2 22
53.0386 8085459.5 130
55.0179 574126.7 9
56.9888 523494.7 8
62.0152 309766 5
63.0229 1084494.5 17
64.0308 397684.7 6
65.0022 5218105 84
65.0386 4086065.5 66
66.0101 787992.7 12
66.0465 757055.2 12
67.0542 183789.9 2
68.9889 176563.1 2
74.0151 3102738.8 50
75.0229 5100326.5 82
76.0308 3187894.2 51
77.0386 29165502 471
78.0464 4735951 76
81.0335 1091969 17
86.0151 361274.5 5
87.023 808835.3 13
88.0308 549078.1 8
89.0386 1771832.1 28
90.0466 529907.9 8
91.018 95245.9 1
91.0542 634929.4 10
92.0258 1957550.4 31
94.0414 1081711.5 17
95.0492 23611160 381
98.0151 1282696.6 20
98.9842 1648396.8 26
99.0231 1645367.2 26
100.0308 939421.4 15
101.0152 111963.3 1
101.0387 641773.6 10
102.0465 10961015 177
103.0544 179974.2 2
105.0448 16944972 273
106.0418 97706 1
107.0046 985446.3 15
109.0651 116518.1 1
110.0152 136795.9 2
113.0386 1079327.5 17
114.0465 1038704.1 16
115.0543 5828765.5 94
118.0413 398593.4 6
119.0492 331145.8 5
123.0227 116337.8 1
124.0309 123939.9 2
125.0387 2918185.5 47
126.0465 24724174 399
127.0543 1780073.2 28
128.0623 619015.2 10
129.0447 1478718.1 23
132.0572 348325.6 5
133.0203 1292883.4 20
139.0544 27856458 450
140.0622 846050.1 13
141.0701 481025.8 7
142.0414 110346.8 1
143.0494 94231.4 1
145.065 676485.2 10
149.0387 728047.6 11
150.0466 25318652 409
151.0544 11458567 185
152.0622 42264196 682
153.0448 172786.5 2
155.0496 157637.4 2
155.0605 1715085.4 27
157.0203 932484.9 15
167.0491 146674.1 2
168.0571 3073536.8 49
169.065 26081166 421
174.0463 95603.5 1
176.0622 407543.3 6
179.0606 9342347 150
183.0808 374907.4 6
185.0601 145299.9 2
187.0544 358554 5
189.07 173963.8 2
199.0542 85043.8 1
200.0623 2564375.8 41
201.0697 353240.5 5
202.078 505931.2 8
205.0652 121613.4 1
213.0696 297266 4
219.08 84507.2 1
224.0623 3220704.5 52
225.0702 1588238.8 25
226.0779 4966726.5 80
229.0654 578206 9
243.081 928304.4 14
257.0593 128615.8 2
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